[gmx-users] degree of freedom
nsapay at ucalgary.ca
Thu Mar 1 17:25:23 CET 2007
<quote who="Mark Abraham">
> Nicolas SAPAY wrote:
>> Actually, I had a doubt on what happens when movements of the center of
>> mass are removed and when the position of a molecule is constraint...
>> wanted to check my calculations...
> As a suggestion, if you say what your real problem is in your original
> question, you stand a much better chance of getting the answer you
> wanted, and a lower chance of irritating people who either think you're
> asking a trivial question or are wasting their time. The same goes for
> the CHARMM hydrogens thread :-)
> Removing the solute COM motion degrees sounds like 3 or 6, which won't
> be significant. Frozen molecules don't have any DOF, but
> position-restrained ones will have a few (but nothing like 3N-5).
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Thanks for the advice!
I was too much focused on my problems and have forgotten that others don't
know what happens in my mind. I will take care of giving more explanations
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